3-(1-adamantylmethylsulfanyl)propane-1,2-diol

C14H24O2S — CID 79682881

IUPAC3-(1-adamantylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c15-7-13(16)8-17-9-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13,15-16H,1-9H2
InChIKeyQLKRBMKLEZFWIA-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.29
Rot. Bonds5

About 3-(1-adamantylmethylsulfanyl)propane-1,2-diol

3-(1-adamantylmethylsulfanyl)propane-1,2-diol (PubChem CID 79682881) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-(1-adamantylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-adamantylmethylsulfanyl)propane-1,2-diol
PubChem CID79682881
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name3-(1-adamantylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c15-7-13(16)8-17-9-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13,15-16H,1-9H2
InChIKeyQLKRBMKLEZFWIA-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantylmethanol;hydrochloride
CID 141053946
1-(1-adamantyl)propan-2-ol
CID 5154050
2-(1-adamantylmethylsulfanyl)propanoic acid
CID 43352472
1-(1-adamantyl)-3-cyclohexylpropan-2-ol
CID 115786207
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
CID 66113859
[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methanol
CID 6974562
(2R)-2-(1-adamantylmethylamino)propan-1-ol
CID 7090704
(2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol
CID 139207259
3-(2-chloroprop-2-enylsulfanyl)propane-1,2-diol
CID 79683095
2-(1-adamantyl)propan-1-ol
CID 23623999
(2S)-3-(1-adamantylmethylamino)-2-aminopropan-1-ol
CID 59437168
1-(1-adamantyl)hex-5-en-2-ol
CID 115804707

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(1-adamantylmethylsulfanyl)propane-1,2-diol (CID 79682881) is 3-(1-adamantylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(1-adamantylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(1-adamantylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethylsulfanyl)propane-1,2-diol?
The InChIKey is QLKRBMKLEZFWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c15-7-13(16)8-17-9-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13,15-16H,1-9H2.
What are the key properties of 3-(1-adamantylmethylsulfanyl)propane-1,2-diol?
3-(1-adamantylmethylsulfanyl)propane-1,2-diol has a molecular weight of 256.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79682881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).